3-(3,5-dimethylphenyl)-N-(1,1-dioxo-1λ6-thian-4-yl)propanamide

• ChemBase编号: 525245
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: S1(=O)(=O)CCC(NC(=O)CCc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)CC1)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H23NO3S/c1-12-9-13(2)11-14(10-12)3-4-16(18)17-15-5-7-21(19,20)8-6-15/h9-11,15H,3-8H2,1-2H3,(H,17,18)
• InChIKey: UXNRXGRSXQBTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-(1,1-dioxo-1λ^6-thian-4-yl)propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-(1,1-dioxo-1λ^6-thian-4-yl)propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.526798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3391823
• LogD (pH = 7.4): 1.3391824
• Log P: 1.3391824
• 摩尔折射率: 84.5979 cm^3
• 极化性: 33.24757 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.69
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4